SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Wed Feb 24 17:53:49 2021
No. of days remaining = 365
Empirical Formula: O24 I8 Rb8 = 40 atoms
MERS=(2,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Rubidium iodate (RbIO3) (ICSD 2825)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -800.57212 KCAL/MOL = -3349.59374 KJ/MOL
H.o.F. per unit cell = -100.07151 KCAL, for 8 unit cells, unit cell = O3 I1 Rb1
TOTAL ENERGY = -8909.21440 EV
ELECTRONIC ENERGY = -18035804.71783 EV
CORE-CORE REPULSION = 18026895.50343 EV
VOLUME OF UNIT CELL = 124.256 CUBIC ANGSTROMS
DENSITY = 3.480 GRAMS/CC
A = 4.990 ANGSTROMS
B = 4.990 ANGSTROMS
C = 4.991 ANGSTROMS
ALPHA = 89.721 DEGREES
BETA = 89.709 DEGREES
GAMMA = 89.724 DEGREES
VOLUME OF CLUSTER = 994.05193 ANGSTROMS**3 = 598.632 CM**3/MOLE
GRADIENT NORM = 4.70790 = 0.74438 PER ATOM
NO. OF FILLED LEVELS = 104
IONIZATION POTENTIAL = 5.880674 EV
HOMO LUMO ENERGIES (EV) = -5.881 1.312
MOLECULAR WEIGHT = 2082.9640
Pressure required to constrain translation vectors
Tv( 41) Pressure: 0.11 GPa
Tv( 42) Pressure: 0.06 GPa
Tv( 43) Pressure: 0.19 GPa
SCF CALCULATIONS = 15
WALL-CLOCK TIME = 2 MINUTES AND 25.555 SECONDS
COMPUTATION TIME = 2 MINUTES AND 22.915 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Rubidium iodate (RbIO3) (ICSD 2825)
I -0.34085243 +1 -0.00507035 +1 -0.00028167 +1
Rb -4.68023289 +1 -0.01069851 +1 -0.00255554 +1
O 0.50533749 +1 -1.59977895 +1 0.00164009 +1
O 0.50585909 +1 0.79184572 +1 -1.38142034 +1
O 0.50270646 +1 0.79420006 +1 1.38159252 +1
I 2.56070280 +1 2.02565522 +1 -3.51842310 +1
Rb -1.79122823 +1 2.02036545 +1 -3.52088634 +1
O 3.40556682 +1 0.43007707 +1 -3.51356636 +1
O 3.41019752 +1 2.82215790 +1 -4.89943878 +1
O 3.40629072 +1 2.82062643 +1 -2.13516205 +1
I 2.56372462 +1 -4.06130330 +1 0.00222208 +1
Rb -1.78674528 +1 -4.06953958 +1 0.00162373 +1
O 3.41796374 +1 -5.65295693 +1 0.00277863 +1
O 3.40512312 +1 -3.25740512 +1 -1.37817306 +1
O 3.40735194 +1 -3.25702206 +1 1.38104540 +1
I 5.46310272 +1 -2.03243813 +1 -3.51569681 +1
Rb 1.10418293 +1 -2.03827955 +1 -3.51804619 +1
O 6.31063942 +1 -3.62737366 +1 -3.51144459 +1
O 6.30844996 +1 -1.23204638 +1 -4.89673217 +1
O 6.31121153 +1 -1.23403164 +1 -2.13583911 +1
I 2.55919675 +1 2.02995048 +1 3.51294480 +1
Rb -1.79235183 +1 2.02686961 +1 3.51548455 +1
O 3.40372057 +1 0.43419512 +1 3.50826830 +1
O 3.40120460 +1 2.82117916 +1 2.12551717 +1
O 3.41155513 +1 2.82944257 +1 4.89038201 +1
I 5.45912471 +1 4.06185434 +1 -0.00229303 +1
Rb 1.09918092 +1 4.06005459 +1 -0.00370000 +1
O 6.31145978 +1 2.47001161 +1 -0.00121111 +1
O 6.30580582 +1 4.85910634 +1 -1.38448917 +1
O 6.30105350 +1 4.86029473 +1 1.38235451 +1
I 5.46180635 +1 -2.02544923 +1 3.51856813 +1
Rb 1.10297000 +1 -2.03333996 +1 3.51985892 +1
O 6.31001512 +1 -3.62008563 +1 3.51893016 +1
O 6.31004748 +1 -1.22909536 +1 2.13783686 +1
O 6.30550507 +1 -1.22268826 +1 4.89959017 +1
I 8.35934846 +1 0.00328489 +1 0.00077154 +1
Rb 3.99607018 +1 -0.00060257 +1 -0.00017738 +1
O 9.20522143 +1 -1.59246140 +1 0.00152316 +1
O 9.20594563 +1 0.79877544 +1 -1.38230736 +1
O 9.20797020 +1 0.80113305 +1 1.38104068 +1
Tv 5.78786347 +1 4.06482724 +1 -7.04172843 +1
Tv 5.79628561 +1 -8.12327533 +1 0.00689239 +1
Tv 5.78705143 +1 4.07548858 +1 7.03734045 +1